CID 64777796

3-[3-(methylcarbamoyl)pyrazol-1-yl]butanoic acid

Structural Information

Molecular Formula
C9H13N3O3
SMILES
CC(CC(=O)O)N1C=CC(=N1)C(=O)NC
InChI
InChI=1S/C9H13N3O3/c1-6(5-8(13)14)12-4-3-7(11-12)9(15)10-2/h3-4,6H,5H2,1-2H3,(H,10,15)(H,13,14)
InChIKey
BFJWXRLPCCBLCU-UHFFFAOYSA-N
Compound name
3-[3-(methylcarbamoyl)pyrazol-1-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

211.09569 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.10297 146.6
[M+Na]+ 234.08491 153.1
[M-H]- 210.08841 146.5
[M+NH4]+ 229.12951 163.2
[M+K]+ 250.05885 152.2
[M+H-H2O]+ 194.09295 139.3
[M+HCOO]- 256.09389 166.9
[M+CH3COO]- 270.10954 186.6
[M+Na-2H]- 232.07036 148.0
[M]+ 211.09514 146.8
[M]- 211.09624 146.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.